Compound information
- Natural Products
- ZC756173
- Molecular Formula
- C13H16N2O
- Molecular Weight
- 216.126263132 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O/c1-2-13(16)14-11-5-7-12(8-6-11)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
- InChI Key
- VYPRAUMTVDGXSO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCCC2)cc1
- Source
- ZINC000037013799
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.962 |
| LogS | -3.747 | LogD | 2.306 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.838 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.591 | Caco-2 | -4.652 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.644 | PPB | 81.623 |
| VD | 1.092 | Fu | 0.75 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.855 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.484 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.08 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.879 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.691 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 8.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.625 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.769 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.369 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.862 |
| Eye Irritation | 0.933 | Respiratory Toxicity | 0.509 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.323 | IGC50 | 4.165 |
| LC50FM | 4.904 | LC50DM | 5.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.54 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.704 | NR-Aromatase | 0.072 |
| NR-ER | 0.74 | NR-ER-LBD | 0.561 |
| NR-PPAR-gamma | 0.821 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.82 | SR-HSE | 0.51 |
| SR-MMP | 0.688 | SR-p53 | 0.829 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.